running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on 15 cores, 1 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR N B
POSCAR found : 2 types and 204 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
charge-density read from file: optical
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.256872919389E+05 0.25687E+05 -0.47202E+05 12264 0.482E+02
DAV: 2 0.196144885872E+05 -0.60728E+04 -0.53708E+04 12264 0.165E+02
DAV: 3 0.191713231216E+05 -0.44317E+03 -0.43504E+03 12264 0.440E+01
DAV: 4 0.191575334966E+05 -0.13790E+02 -0.13684E+02 12264 0.854E+00
DAV: 5 0.191568840420E+05 -0.64945E+00 -0.64685E+00 12264 0.168E+00
gam= 0.000 g(H,U,f)= 0.776E+04 0.117E+05 0.467E-01 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 0.128962562039E+05 -0.62606E+04 -0.77961E+04 12264 0.195E+05 0.000E+00
gam= 0.382 g(H,U,f)= 0.134E+04 0.602E+04 0.495E+03 ort(H,U,f) = 0.266E+04 0.942E+04-0.102E+04
DMP: 7 0.595072398238E+04 -0.69455E+04 -0.48286E+04 12264 0.785E+04 0.111E+05
gam= 0.382 g(H,U,f)= 0.490E+03 0.600E+04 0.116E+03 ort(H,U,f) =-0.299E+03 0.406E+04-0.167E+02
DMP: 8 0.231361491699E+04 -0.36371E+04 -0.32124E+04 12264 0.660E+04 0.374E+04
gam= 0.382 g(H,U,f)= 0.519E+03 0.205E+04 0.817E+03 ort(H,U,f) = 0.426E+02-0.525E+03-0.470E+03
DMP: 9 0.100413000131E+04 -0.13095E+04 -0.12104E+04 12264 0.339E+04-0.952E+03
gam= 0.382 g(H,U,f)= 0.281E+03 0.179E+03 0.914E-14 ort(H,U,f) = 0.179E+03 0.246E+03 0.141E-13
DMP: 10 0.561750377486E+03 -0.44238E+03 -0.24894E+03 12264 0.460E+03 0.425E+03
gam= 0.382 g(H,U,f)= 0.105E+03 0.828E+02 0.223E-12 ort(H,U,f) = 0.141E+03 0.162E+03 0.124E-12
DMP: 11 0.492494430167E+03 -0.69256E+02 -0.12122E+03 12264 0.188E+03 0.302E+03
gam= 0.382 g(H,U,f)= 0.365E+02 0.393E+02 0.221E-13 ort(H,U,f) = 0.482E+02 0.903E+02 0.202E-12
DMP: 12 0.526863641465E+03 0.34369E+02 -0.51497E+02 12264 0.758E+02 0.139E+03
gam= 0.382 g(H,U,f)= 0.151E+02 0.201E+02 0.657E-14 ort(H,U,f) = 0.120E+02 0.476E+02 0.197E-13
DMP: 13 0.581773131544E+03 0.54909E+02 -0.23170E+02 12264 0.352E+02 0.595E+02
gam= 0.382 g(H,U,f)= 0.111E+02 0.105E+02 0.150E-15 ort(H,U,f) = 0.396E+01 0.256E+02 0.490E-15
DMP: 14 0.619241633924E+03 0.37469E+02 -0.13124E+02 12264 0.215E+02 0.295E+02
gam= 0.382 g(H,U,f)= 0.741E+01 0.584E+01 0.168E-14 ort(H,U,f) = 0.439E+00 0.139E+02 0.565E-14
DMP: 15 0.636451027671E+03 0.17209E+02 -0.74909E+01 12264 0.133E+02 0.143E+02
gam= 0.382 g(H,U,f)= 0.564E+01 0.321E+01 0.909E-11 ort(H,U,f) =-0.484E+00 0.772E+01 0.353E-10
DMP: 16 0.640363640342E+03 0.39126E+01 -0.46436E+01 12264 0.885E+01 0.724E+01
gam= 0.382 g(H,U,f)= 0.949E+01 0.202E+01 0.330E-12 ort(H,U,f) =-0.164E+01 0.450E+01 0.153E-11
DMP: 17 0.638963282736E+03 -0.14004E+01 -0.50417E+01 12264 0.115E+02 0.286E+01
gam= 0.382 g(H,U,f)= 0.542E+01 0.148E+01 0.462E-13 ort(H,U,f) =-0.315E+01 0.287E+01 0.234E-12
DMP: 18 0.636944411310E+03 -0.20189E+01 -0.27183E+01 12264 0.690E+01-0.279E+00
gam= 0.382 g(H,U,f)= 0.445E+01 0.106E+01 0.403E-17 ort(H,U,f) =-0.114E+01 0.201E+01 0.687E-17
DMP: 19 0.635186444582E+03 -0.17580E+01 -0.23398E+01 12264 0.552E+01 0.872E+00
gam= 0.382 g(H,U,f)= 0.582E+01 0.708E+00 0.220E-13 ort(H,U,f) =-0.235E+01 0.141E+01 0.156E-12
DMP: 20 0.634798016639E+03 -0.38843E+00 -0.24660E+01 12264 0.653E+01-0.946E+00
gam= 0.382 g(H,U,f)= 0.507E+01 0.505E+00 0.422E-15 ort(H,U,f) =-0.336E+01 0.969E+00 0.150E-13
DMP: 21 0.635401212192E+03 0.60320E+00 -0.18638E+01 12264 0.557E+01-0.239E+01
gam= 0.382 g(H,U,f)= 0.486E+01 0.501E+00 0.497E-14 ort(H,U,f) =-0.119E+01 0.770E+00-0.115E-13
DMP: 22 0.636512468442E+03 0.11113E+01 -0.20819E+01 12264 0.537E+01-0.421E+00
gam= 0.382 g(H,U,f)= 0.441E+01 0.450E+00 0.671E-19 ort(H,U,f) =-0.219E+01 0.683E+00 0.921E-19
DMP: 23 0.638128074930E+03 0.16156E+01 -0.17131E+01 12264 0.486E+01-0.150E+01
gam= 0.382 g(H,U,f)= 0.440E+01 0.326E+00 0.207E-17 ort(H,U,f) =-0.245E+01 0.548E+00 0.215E-17
DMP: 24 0.639601722611E+03 0.14736E+01 -0.15995E+01 12264 0.473E+01-0.190E+01
gam= 0.382 g(H,U,f)= 0.519E+01 0.248E+00 0.103E-18 ort(H,U,f) =-0.265E+01 0.427E+00 0.285E-19
DMP: 25 0.641040168375E+03 0.14384E+01 -0.18335E+01 12264 0.543E+01-0.223E+01
gam= 0.382 g(H,U,f)= 0.299E+01 0.179E+00 0.268E-18 ort(H,U,f) =-0.209E+01 0.312E+00 0.214E-18
DMP: 26 0.642389447836E+03 0.13493E+01 -0.99679E+00 12264 0.317E+01-0.178E+01
gam= 0.382 g(H,U,f)= 0.144E+01 0.144E+00 0.307E-19 ort(H,U,f) =-0.862E+00 0.251E+00-0.209E-19
DMP: 27 0.643546695580E+03 0.11572E+01 -0.53818E+00 12264 0.158E+01-0.611E+00
gam= 0.382 g(H,U,f)= 0.149E+01 0.137E+00 0.989E-18 ort(H,U,f) =-0.378E+00 0.215E+00 0.270E-18
DMP: 28 0.644565050081E+03 0.10184E+01 -0.62435E+00 12264 0.162E+01-0.163E+00
gam= 0.382 g(H,U,f)= 0.990E+00 0.935E-01 0.253E-17 ort(H,U,f) =-0.402E+00 0.175E+00-0.165E-17
DMP: 29 0.645556903097E+03 0.99185E+00 -0.39875E+00 12264 0.108E+01-0.227E+00
gam= 0.382 g(H,U,f)= 0.858E+00 0.705E-01 0.445E-17 ort(H,U,f) =-0.305E+00 0.133E+00 0.213E-19
DMP: 30 0.646367365989E+03 0.81046E+00 -0.34517E+00 12264 0.929E+00-0.172E+00
gam= 0.382 g(H,U,f)= 0.449E+00 0.514E-01 0.845E-18 ort(H,U,f) =-0.148E+00 0.989E-01-0.143E-18
DMP: 31 0.647128662726E+03 0.76130E+00 -0.19243E+00 12264 0.500E+00-0.495E-01
gam= 0.382 g(H,U,f)= 0.453E+00 0.411E-01 0.170E-17 ort(H,U,f) =-0.473E-01 0.760E-01-0.452E-19
DMP: 32 0.647788484966E+03 0.65982E+00 -0.20208E+00 12264 0.494E+00 0.287E-01
gam= 0.382 g(H,U,f)= 0.491E+00 0.366E-01 0.638E-17 ort(H,U,f) =-0.371E-01 0.623E-01-0.106E-17
DMP: 33 0.648391703252E+03 0.60322E+00 -0.21476E+00 12264 0.527E+00 0.252E-01
gam= 0.382 g(H,U,f)= 0.279E+00 0.281E-01 0.990E-18 ort(H,U,f) =-0.743E-01 0.509E-01-0.287E-17
DMP: 34 0.648951155570E+03 0.55945E+00 -0.11935E+00 12264 0.307E+00-0.234E-01
gam= 0.382 g(H,U,f)= 0.590E+00 0.312E-01 0.181E-17 ort(H,U,f) =-0.339E-02 0.446E-01-0.114E-17
DMP: 35 0.649423444334E+03 0.47229E+00 -0.25482E+00 12264 0.621E+00 0.412E-01
gam= 0.382 g(H,U,f)= 0.414E+00 0.248E-01 0.378E-19 ort(H,U,f) =-0.560E-01 0.371E-01 0.680E-19
DMP: 36 0.649897426644E+03 0.47398E+00 -0.17279E+00 12264 0.439E+00-0.190E-01
gam= 0.382 g(H,U,f)= 0.261E+00 0.169E-01 0.424E-19 ort(H,U,f) =-0.334E-01 0.294E-01 0.698E-19
DMP: 37 0.650299974888E+03 0.40255E+00 -0.11068E+00 12264 0.278E+00-0.393E-02
gam= 0.382 g(H,U,f)= 0.294E+00 0.135E-01 0.165E-19 ort(H,U,f) =-0.278E-01 0.229E-01 0.218E-19
DMP: 38 0.650628945040E+03 0.32897E+00 -0.12212E+00 12264 0.307E+00-0.484E-02
gam= 0.382 g(H,U,f)= 0.263E+00 0.126E-01 0.118E-18 ort(H,U,f) =-0.602E-02 0.196E-01 0.577E-19
DMP: 39 0.650948760802E+03 0.31982E+00 -0.11231E+00 12264 0.276E+00 0.136E-01
gam= 0.382 g(H,U,f)= 0.164E+00 0.890E-02 0.235E-18 ort(H,U,f) =-0.126E-01 0.158E-01-0.416E-18
DMP: 40 0.651257453325E+03 0.30869E+00 -0.69799E-01 12264 0.173E+00 0.320E-02
gam= 0.382 g(H,U,f)= 0.254E+00 0.991E-02 0.141E-17 ort(H,U,f) = 0.108E-01 0.132E-01 0.442E-18
DMP: 41 0.651524227286E+03 0.26677E+00 -0.10916E+00 12264 0.264E+00 0.240E-01
gam= 0.382 g(H,U,f)= 0.225E+00 0.826E-02 0.726E-17 ort(H,U,f) =-0.175E-01 0.114E-01-0.364E-17
DMP: 42 0.651770215268E+03 0.24599E+00 -0.92291E-01 12264 0.233E+00-0.603E-02
gam= 0.382 g(H,U,f)= 0.122E+00 0.504E-02 0.176E-18 ort(H,U,f) =-0.647E-02 0.909E-02-0.327E-18
DMP: 43 0.652000068928E+03 0.22985E+00 -0.51109E-01 12264 0.127E+00 0.262E-02
gam= 0.382 g(H,U,f)= 0.159E+00 0.463E-02 0.458E-18 ort(H,U,f) =-0.311E-02 0.717E-02-0.748E-19
DMP: 44 0.652188343203E+03 0.18827E+00 -0.66162E-01 12264 0.164E+00 0.406E-02
gam= 0.382 g(H,U,f)= 0.124E+00 0.348E-02 0.561E-18 ort(H,U,f) =-0.676E-02 0.531E-02-0.310E-18
DMP: 45 0.652372262171E+03 0.18392E+00 -0.50807E-01 12264 0.128E+00-0.145E-02
gam= 0.382 g(H,U,f)= 0.151E+00 0.359E-02 0.212E-17 ort(H,U,f) =-0.229E-02 0.463E-02 0.535E-18
DMP: 46 0.652514595203E+03 0.14233E+00 -0.62269E-01 12264 0.155E+00 0.234E-02
gam= 0.382 g(H,U,f)= 0.165E+00 0.381E-02 0.237E-17 ort(H,U,f) = 0.630E-02 0.412E-02-0.770E-17
DMP: 47 0.652661379007E+03 0.14678E+00 -0.69045E-01 12264 0.169E+00 0.104E-01
gam= 0.382 g(H,U,f)= 0.408E+00 0.689E-02 0.172E-19 ort(H,U,f) =-0.494E-02 0.395E-02-0.331E-20
DMP: 48 0.652803043413E+03 0.14166E+00 -0.16600E+00 12264 0.415E+00-0.995E-03
gam= 0.382 g(H,U,f)= 0.158E+00 0.316E-02 0.127E-17 ort(H,U,f) =-0.323E-01 0.436E-02-0.575E-18
DMP: 49 0.652980777062E+03 0.17773E+00 -0.60088E-01 12264 0.161E+00-0.279E-01
gam= 0.382 g(H,U,f)= 0.120E+00 0.281E-02 0.106E-19 ort(H,U,f) =-0.144E-02 0.378E-02 0.106E-19
DMP: 50 0.653129895588E+03 0.14912E+00 -0.49646E-01 12264 0.123E+00 0.234E-02
gam= 0.382 g(H,U,f)= 0.108E+00 0.181E-02 0.568E-18 ort(H,U,f) =-0.121E-02 0.264E-02 0.123E-18